N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C19H14N6O2S — CID 86276280

IUPACN-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1
InChIInChI=1S/C19H14N6O2S/c26-25(27)17-7-3-15(4-8-17)18-12-28-19(22-18)23-21-11-14-1-5-16(6-2-14)24-10-9-20-13-24/h1-13H,(H,22,23)/b21-11+
InChIKeyONUZBUDCQAPXFR-SRZZPIQSSA-N
MW390.43 g/mol
LogP4.35
Rot. Bonds6

About N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 86276280) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID86276280
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC NameN-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1
InChIInChI=1S/C19H14N6O2S/c26-25(27)17-7-3-15(4-8-17)18-12-28-19(22-18)23-21-11-14-1-5-16(6-2-14)24-10-9-20-13-24/h1-13H,(H,22,23)/b21-11+
InChIKeyONUZBUDCQAPXFR-SRZZPIQSSA-N
XLogP4.35
TPSA98.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 86276280) is N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1.
What is the InChIKey of N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is ONUZBUDCQAPXFR-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H14N6O2S/c26-25(27)17-7-3-15(4-8-17)18-12-28-19(22-18)23-21-11-14-1-5-16(6-2-14)24-10-9-20-13-24/h1-13H,(H,22,23)/b21-11+.
What are the key properties of N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 390.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 86276280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).